[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate

C17H19N3O6 — CID 88676033

IUPAC[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
SMILESO=C(NC1CN(C(=O)OC(=O)[C@H]2CCCN2)C1=O)OCc1ccccc1
InChIInChI=1S/C17H19N3O6/c21-14-13(19-16(23)25-10-11-5-2-1-3-6-11)9-20(14)17(24)26-15(22)12-7-4-8-18-12/h1-3,5-6,12-13,18H,4,7-10H2,(H,19,23)/t12-,13?/m1/s1
InChIKeyBEVZBWJWLGPXDS-PZORYLMUSA-N
MW361.35 g/mol
LogP0.54
Rot. Bonds4

About [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate

[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate (PubChem CID 88676033) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
PubChem CID88676033
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
SMILESO=C(NC1CN(C(=O)OC(=O)[C@H]2CCCN2)C1=O)OCc1ccccc1
InChIInChI=1S/C17H19N3O6/c21-14-13(19-16(23)25-10-11-5-2-1-3-6-11)9-20(14)17(24)26-15(22)12-7-4-8-18-12/h1-3,5-6,12-13,18H,4,7-10H2,(H,19,23)/t12-,13?/m1/s1
InChIKeyBEVZBWJWLGPXDS-PZORYLMUSA-N
XLogP0.54
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid
CID 70453484
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
CID 10318037
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl N-(2-phenylpiperidin-3-yl)carbamate
CID 21197254
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate (CID 88676033) is [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate is O=C(NC1CN(C(=O)OC(=O)[C@H]2CCCN2)C1=O)OCc1ccccc1.
What is the InChIKey of [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate?
The InChIKey is BEVZBWJWLGPXDS-PZORYLMUSA-N. The full InChI is InChI=1S/C17H19N3O6/c21-14-13(19-16(23)25-10-11-5-2-1-3-6-11)9-20(14)17(24)26-15(22)12-7-4-8-18-12/h1-3,5-6,12-13,18H,4,7-10H2,(H,19,23)/t12-,13?/m1/s1.
What are the key properties of [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate?
[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88676033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).